3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide

C28H39ClFN5O — CID 155688058

IUPAC3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide
SMILESC=CC(F)(CN(C)C)c1cccc([C@@H](C)Nc2nc(Cl)nc3c2CC(CCC(=O)N(C)CCC)C3)c1
InChIInChI=1S/C28H39ClFN5O/c1-7-14-35(6)25(36)13-12-20-15-23-24(16-20)32-27(29)33-26(23)31-19(3)21-10-9-11-22(17-21)28(30,8-2)18-34(4)5/h8-11,17,19-20H,2,7,12-16,18H2,1,3-6H3,(H,31,32,33)/t19-,20?,28?/m1/s1
InChIKeyFEJNCTUMVFJEGP-XECQOBAQSA-N
MW516.11 g/mol
LogP5.58
Rot. Bonds12

About 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide

3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide (PubChem CID 155688058) has the molecular formula C28H39ClFN5O and a molecular weight of 516.11 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide.

Molecular Properties

Compound Name3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide
PubChem CID155688058
Molecular FormulaC28H39ClFN5O
Molecular Weight516.11 g/mol
Exact Mass515.28
IUPAC Name3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide
SMILESC=CC(F)(CN(C)C)c1cccc([C@@H](C)Nc2nc(Cl)nc3c2CC(CCC(=O)N(C)CCC)C3)c1
InChIInChI=1S/C28H39ClFN5O/c1-7-14-35(6)25(36)13-12-20-15-23-24(16-20)32-27(29)33-26(23)31-19(3)21-10-9-11-22(17-21)28(30,8-2)18-34(4)5/h8-11,17,19-20H,2,7,12-16,18H2,1,3-6H3,(H,31,32,33)/t19-,20?,28?/m1/s1
InChIKeyFEJNCTUMVFJEGP-XECQOBAQSA-N
XLogP5.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.11
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide?
The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide (CID 155688058) is 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide.
What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide?
The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide is C=CC(F)(CN(C)C)c1cccc([C@@H](C)Nc2nc(Cl)nc3c2CC(CCC(=O)N(C)CCC)C3)c1.
What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide?
The InChIKey is FEJNCTUMVFJEGP-XECQOBAQSA-N. The full InChI is InChI=1S/C28H39ClFN5O/c1-7-14-35(6)25(36)13-12-20-15-23-24(16-20)32-27(29)33-26(23)31-19(3)21-10-9-11-22(17-21)28(30,8-2)18-34(4)5/h8-11,17,19-20H,2,7,12-16,18H2,1,3-6H3,(H,31,32,33)/t19-,20?,28?/m1/s1.
What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide?
3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide has a molecular weight of 516.11 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[(1R)-1-[3-[1-(dimethylamino)-2-fluorobut-3-en-2-yl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-N-methyl-N-propylpropanamide is sourced from PubChem (CID 155688058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).